Modelling Molecular Structures

Alan Hinchliffe (Autor)

Buch | Hardcover

272 Seiten

1995
John Wiley & Sons Ltd (Verlag)
978-0-471-95921-2 (ISBN)

Infos

This up-to-date treatment of molecular modelling uses a large number of examples to discuss the methods currently in use. The text shows how computer modelling can be applied to molecules in DNA chains, molecules in polymers, single molecules in the gas phase, and interactions between molecules.

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Molecular modelling has come a long way since the days of plastic atoms, mechanical springs and green tubing. This study guides the reader through the maze of computer modelling. It provides an up-to-date treatment of the subject, discussing molecular mechanics, empirical, semi-empirical and Ab Initio methods. Numerous worked examples and illustrations are included.

Inhalt

Prerequisites. Molecular Mechanics. The Hydrogen Molecule-Ion and Potential Energy Surfaces. The Hydrogen Molecule. The Electron Density. Self Consistent Fields. H?ckel Theory. Differential Overlap Models. Atomic Orbital Choice. An Ab Initio Package - Gaussian92. Electron Correlation. The Xalpha Model. Potential Energy Surfaces. Primary Properties. Induced Properties. Half a Dozen Applications. References. Index.

Produkt-Details

• Erscheint lt. Verlag: 14.12.1995
• Reihe/Serie: Wiley Tutorial Series in Theoretical Chemistry
• Zusatzinfo: line drawings
• Verlagsort: Chichester
• Sprache: englisch
• Maße: 194 x 252 mm
• Gewicht: 740 g
• Themenwelt: Informatik ► Grafik / Design ► Digitale Bildverarbeitung
• Themenwelt: Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• ISBN-10: 0-471-95921-9 / 0471959219
• ISBN-13: 978-0-471-95921-2 / 9780471959212
• Zustand: Neuware